1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]guanidine;hydroiodide

C18H26IN3O3 — CID 120671792

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]guanidine;hydroiodide
SMILESC=C(C)C1OCCC1C/N=C(\N)Nc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C18H25N3O3.HI/c1-12(2)17-13(6-9-24-17)11-20-18(19)21-14-4-5-15-16(10-14)23-8-3-7-22-15;/h4-5,10,13,17H,1,3,6-9,11H2,2H3,(H3,19,20,21);1H
InChIKeyKERNLGPBPZSLGL-UHFFFAOYSA-N
MW459.33 g/mol
LogP3.17
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 120671792) has the molecular formula C18H26IN3O3 and a molecular weight of 459.33 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]guanidine;hydroiodide
PubChem CID120671792
Molecular FormulaC18H26IN3O3
Molecular Weight459.33 g/mol
Exact Mass459.10
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]guanidine;hydroiodide
SMILESC=C(C)C1OCCC1C/N=C(\N)Nc1ccc2c(c1)OCCCO2.I
InChIInChI=1S/C18H25N3O3.HI/c1-12(2)17-13(6-9-24-17)11-20-18(19)21-14-4-5-15-16(10-14)23-8-3-7-22-15;/h4-5,10,13,17H,1,3,6-9,11H2,2H3,(H3,19,20,21);1H
InChIKeyKERNLGPBPZSLGL-UHFFFAOYSA-N
XLogP3.17
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.33
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]guanidine
CID 120972845
2-(2-bicyclo[2.2.1]heptanylmethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119120737
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methoxycyclohexyl)methyl]guanidine;hydroiodide
CID 119148514
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine
CID 111026006
N-[4-[[[amino-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 119118040
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-ethylpiperidin-2-yl)methyl]guanidine;hydroiodide
CID 111803497
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
2-(2,2-difluoroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119151910
2-(3-cyclopropylpropyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 111816702
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(E)-pent-3-enyl]guanidine;hydroiodide
CID 111813717
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 119118555
2-(2-cyclohexyloxyethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119120195

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]guanidine;hydroiodide (CID 120671792) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]guanidine;hydroiodide is C=C(C)C1OCCC1C/N=C(\N)Nc1ccc2c(c1)OCCCO2.I.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is KERNLGPBPZSLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3.HI/c1-12(2)17-13(6-9-24-17)11-20-18(19)21-14-4-5-15-16(10-14)23-8-3-7-22-15;/h4-5,10,13,17H,1,3,6-9,11H2,2H3,(H3,19,20,21);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 459.33 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(2-prop-1-en-2-yloxolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 120671792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).